benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate

C29H36N2O5 — CID 71197576

IUPACbenzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
SMILESCc1ccc(O)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CC[C@@H](NC(=O)OCc1ccccc1)[C@@H]3O2
InChIInChI=1S/C29H36N2O5/c1-18-8-11-23(32)25-24(18)28-14-15-31(16-20-9-10-20)19(2)29(28,34)13-12-22(26(28)36-25)30-27(33)35-17-21-6-4-3-5-7-21/h3-8,11,19-20,22,26,32,34H,9-10,12-17H2,1-2H3,(H,30,33)/t19-,22-,26+,28+,29-/m1/s1
InChIKeyFTMQVVIYCKXBNR-FZYDWYOPSA-N
MW492.62 g/mol
LogP4.02
Rot. Bonds5

About benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate

benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate (PubChem CID 71197576) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
PubChem CID71197576
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namebenzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
SMILESCc1ccc(O)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CC[C@@H](NC(=O)OCc1ccccc1)[C@@H]3O2
InChIInChI=1S/C29H36N2O5/c1-18-8-11-23(32)25-24(18)28-14-15-31(16-20-9-10-20)19(2)29(28,34)13-12-22(26(28)36-25)30-27(33)35-17-21-6-4-3-5-7-21/h3-8,11,19-20,22,26,32,34H,9-10,12-17H2,1-2H3,(H,30,33)/t19-,22-,26+,28+,29-/m1/s1
InChIKeyFTMQVVIYCKXBNR-FZYDWYOPSA-N
XLogP4.02
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate?
The IUPAC name of benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate (CID 71197576) is benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate is Cc1ccc(O)c2c1[C@]13CCN(CC4CC4)[C@H](C)[C@]1(O)CC[C@@H](NC(=O)OCc1ccccc1)[C@@H]3O2.
What is the InChIKey of benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate?
The InChIKey is FTMQVVIYCKXBNR-FZYDWYOPSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-18-8-11-23(32)25-24(18)28-14-15-31(16-20-9-10-20)19(2)29(28,34)13-12-22(26(28)36-25)30-27(33)35-17-21-6-4-3-5-7-21/h3-8,11,19-20,22,26,32,34H,9-10,12-17H2,1-2H3,(H,30,33)/t19-,22-,26+,28+,29-/m1/s1.
What are the key properties of benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate?
benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate is sourced from PubChem (CID 71197576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).