(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

C22H29N4O7P — CID 11237213

IUPAC(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESCc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COP(Oc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H29N4O7P/c1-13(2)25(14(3)4)34(33-17-8-6-16(7-9-17)26(28)29)30-12-19-18-10-20(31-19)24-11-15(5)21(27)23-22(24)32-18/h6-9,11,13-14,18-20H,10,12H2,1-5H3/t18-,19-,20-,34?/m1/s1
InChIKeyHVZKJVCUHGTZMV-WPLCJKBUSA-N
MW492.47 g/mol
LogP3.95
Rot. Bonds9

About (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (PubChem CID 11237213) has the molecular formula C22H29N4O7P and a molecular weight of 492.47 g/mol. Its IUPAC name is (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.

Molecular Properties

Compound Name(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
PubChem CID11237213
Molecular FormulaC22H29N4O7P
Molecular Weight492.47 g/mol
Exact Mass492.18
IUPAC Name(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESCc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COP(Oc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C
InChIInChI=1S/C22H29N4O7P/c1-13(2)25(14(3)4)34(33-17-8-6-16(7-9-17)26(28)29)30-12-19-18-10-20(31-19)24-11-15(5)21(27)23-22(24)32-18/h6-9,11,13-14,18-20H,10,12H2,1-5H3/t18-,19-,20-,34?/m1/s1
InChIKeyHVZKJVCUHGTZMV-WPLCJKBUSA-N
XLogP3.95
TPSA118.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,9S,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 6915752
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101006257
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 10907962
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
CID 23519718
[(2R,3S,5R)-3-[(2,4-dinitrophenyl)disulfanyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dimethyl phosphite
CID 10460168
1-O-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-(4-nitrophenyl) benzene-1,2-dicarboxylate
CID 66783332
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11320132
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
[[(2R,3R,5R)-2-(deuteriomethyl)-5-(7-nitro-2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 140638025
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate
CID 12042673

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The IUPAC name of (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (CID 11237213) is (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.
What is the SMILES notation for (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The canonical SMILES for (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COP(Oc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C.
What is the InChIKey of (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The InChIKey is HVZKJVCUHGTZMV-WPLCJKBUSA-N. The full InChI is InChI=1S/C22H29N4O7P/c1-13(2)25(14(3)4)34(33-17-8-6-16(7-9-17)26(28)29)30-12-19-18-10-20(31-19)24-11-15(5)21(27)23-22(24)32-18/h6-9,11,13-14,18-20H,10,12H2,1-5H3/t18-,19-,20-,34?/m1/s1.
What are the key properties of (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
(1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one has a molecular weight of 492.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-10-[[[di(propan-2-yl)amino]-(4-nitrophenoxy)phosphanyl]oxymethyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is sourced from PubChem (CID 11237213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).