(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C24H30N4O3 — CID 163222602

IUPAC(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESC[C@H]1COc2ccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3C)cc2[C@H]1N=C(N)N
InChIInChI=1S/C24H30N4O3/c1-13-12-30-18-10-9-15(11-17(18)20(13)28-23(25)26)22(29)27-21-14(2)24(3,4)31-19-8-6-5-7-16(19)21/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,29)(H4,25,26,28)/t13-,14-,20-,21-/m0/s1
InChIKeyBTLAEAQNBVBMSO-FJAKRLOMSA-N
MW422.53 g/mol
LogP3.31
Rot. Bonds3

About (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide

(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 163222602) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID163222602
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESC[C@H]1COc2ccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3C)cc2[C@H]1N=C(N)N
InChIInChI=1S/C24H30N4O3/c1-13-12-30-18-10-9-15(11-17(18)20(13)28-23(25)26)22(29)27-21-14(2)24(3,4)31-19-8-6-5-7-16(19)21/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,29)(H4,25,26,28)/t13-,14-,20-,21-/m0/s1
InChIKeyBTLAEAQNBVBMSO-FJAKRLOMSA-N
XLogP3.31
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 163222602) is (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is C[C@H]1COc2ccc(C(=O)N[C@@H]3c4ccccc4OC(C)(C)[C@H]3C)cc2[C@H]1N=C(N)N.
What is the InChIKey of (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is BTLAEAQNBVBMSO-FJAKRLOMSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-13-12-30-18-10-9-15(11-17(18)20(13)28-23(25)26)22(29)27-21-14(2)24(3,4)31-19-8-6-5-7-16(19)21/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,29)(H4,25,26,28)/t13-,14-,20-,21-/m0/s1.
What are the key properties of (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
(3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(diaminomethylideneamino)-3-methyl-N-[(3S,4S)-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 163222602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).