(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol

C27H30N2O2 — CID 127032208

IUPAC(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIInChI=1S/C27H30N2O2/c30-19-8-7-18-13-25-27(31)10-9-21-20-3-1-2-4-23(20)28-24(21)15-26(27,22(18)14-19)11-12-29(25)16-17-5-6-17/h1-4,7-8,14,17,25,28,30-31H,5-6,9-13,15-16H2/t25-,26-,27-/m1/s1
InChIKeyMRHCIINEVDJAOZ-ZONZVBGPSA-N
MW414.55 g/mol
LogP4.07
Rot. Bonds2

About (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol

(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol (PubChem CID 127032208) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol.

Molecular Properties

Compound Name(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
PubChem CID127032208
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
InChIInChI=1S/C27H30N2O2/c30-19-8-7-18-13-25-27(31)10-9-21-20-3-1-2-4-23(20)28-24(21)15-26(27,22(18)14-19)11-12-29(25)16-17-5-6-17/h1-4,7-8,14,17,25,28,30-31H,5-6,9-13,15-16H2/t25-,26-,27-/m1/s1
InChIKeyMRHCIINEVDJAOZ-ZONZVBGPSA-N
XLogP4.07
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol?
The IUPAC name of (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol (CID 127032208) is (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol.
What is the SMILES notation for (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol?
The canonical SMILES for (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol is Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3.
What is the InChIKey of (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol?
The InChIKey is MRHCIINEVDJAOZ-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-19-8-7-18-13-25-27(31)10-9-21-20-3-1-2-4-23(20)28-24(21)15-26(27,22(18)14-19)11-12-29(25)16-17-5-6-17/h1-4,7-8,14,17,25,28,30-31H,5-6,9-13,15-16H2/t25-,26-,27-/m1/s1.
What are the key properties of (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol?
(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol has a molecular weight of 414.55 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol is sourced from PubChem (CID 127032208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).